(2R,6S)-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 604878
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H24N2O3/c1-12-9-20(10-13(2)22-12)11-17-14(3)23-18(19-17)15-5-7-16(21-4)8-6-15/h5-8,12-13H,9-11H2,1-4H3/t12-,13+
• InChIKey: OJIWZEGDLNAZII-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6399086
• LogD (pH = 7.4): 2.57487
• Log P: 2.6193159
• 摩尔折射率: 99.4145 cm^3
• 极化性: 35.239334 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.31
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3